2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile

C16H20N2 — CID 60691473

IUPAC2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCC1=CCCCC1
InChIInChI=1S/C16H20N2/c17-12-15-8-4-5-9-16(15)13-18-11-10-14-6-2-1-3-7-14/h4-6,8-9,18H,1-3,7,10-11,13H2
InChIKeyZKQQIQBFHQUYSW-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.54
Rot. Bonds5

About 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile

2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile (PubChem CID 60691473) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
PubChem CID60691473
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
SMILESN#Cc1ccccc1CNCCC1=CCCCC1
InChIInChI=1S/C16H20N2/c17-12-15-8-4-5-9-16(15)13-18-11-10-14-6-2-1-3-7-14/h4-6,8-9,18H,1-3,7,10-11,13H2
InChIKeyZKQQIQBFHQUYSW-UHFFFAOYSA-N
XLogP3.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(cyclohexen-1-yl)ethylamino]methyl]pyridine-2-carbonitrile
CID 55128646
1-(2-cyanophenyl)-N-[2-(cyclopenten-1-yl)ethyl]methanesulfonamide
CID 103844643
2-(cyclohexen-1-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 17206520
2-(cyclohexen-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 17210199
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzamide
CID 55061824
2-(cyclopenten-1-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 113334945
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77029871
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzene-1,3-diol
CID 28620790
2-(cyclohexen-1-yl)-N-(1H-indol-3-ylmethyl)ethanamine
CID 60664517
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile (CID 60691473) is 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile is N#Cc1ccccc1CNCCC1=CCCCC1.
What is the InChIKey of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
The InChIKey is ZKQQIQBFHQUYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2/c17-12-15-8-4-5-9-16(15)13-18-11-10-14-6-2-1-3-7-14/h4-6,8-9,18H,1-3,7,10-11,13H2.
What are the key properties of 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile?
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile has a molecular weight of 240.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 60691473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).